MMsINC Database Search


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MMsINC code: MMs01451348

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C19H21NO6/c1-23-15-9-14(10-16(24-2)18(15)25-3)19(22)26-12-17(21)20-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.407 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.85822	SlogP: 2.452	Reactive groups: 0

Topological Properties
Globularity: 0.0286872	Sterimol/B1: 2.06007	Sterimol/B2: 3.41399	Sterimol/B3: 3.94124
Sterimol/B4: 9.22965	Sterimol/L: 20.4916

Surface and Volume Properties
Accessible surface: 672.727	Positive charged surface: 489.447	Negative charged surface: 183.28	Volume: 337.875
Hydrophobic surface: 557.333	Hydrophilic surface: 115.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.